[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate

C19H18ClN3O4S — CID 55546544

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCSc1ccc(N2CC(C(=O)OCC(=O)Nc3cccnc3Cl)CC2=O)cc1
InChIInChI=1S/C19H18ClN3O4S/c1-28-14-6-4-13(5-7-14)23-10-12(9-17(23)25)19(26)27-11-16(24)22-15-3-2-8-21-18(15)20/h2-8,12H,9-11H2,1H3,(H,22,24)
InChIKeyPSNBLMMWHPBYAM-UHFFFAOYSA-N
MW419.89 g/mol
LogP2.99
Rot. Bonds6

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 55546544) has the molecular formula C19H18ClN3O4S and a molecular weight of 419.89 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID55546544
Molecular FormulaC19H18ClN3O4S
Molecular Weight419.89 g/mol
Exact Mass419.07
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCSc1ccc(N2CC(C(=O)OCC(=O)Nc3cccnc3Cl)CC2=O)cc1
InChIInChI=1S/C19H18ClN3O4S/c1-28-14-6-4-13(5-7-14)23-10-12(9-17(23)25)19(26)27-11-16(24)22-15-3-2-8-21-18(15)20/h2-8,12H,9-11H2,1H3,(H,22,24)
InChIKeyPSNBLMMWHPBYAM-UHFFFAOYSA-N
XLogP2.99
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871437
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55548485
[2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892308
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3431558
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55547519
[2-(2-chloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411254
[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7282863
[2-(2-ethoxyanilino)-2-oxoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 29312460
[2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 124548795
[2-(2,6-dichloroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4803092
[2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 124580031
[2-(naphthalen-1-ylamino)-2-oxoethyl] (3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 1410995

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 55546544) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate is CSc1ccc(N2CC(C(=O)OCC(=O)Nc3cccnc3Cl)CC2=O)cc1.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is PSNBLMMWHPBYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4S/c1-28-14-6-4-13(5-7-14)23-10-12(9-17(23)25)19(26)27-11-16(24)22-15-3-2-8-21-18(15)20/h2-8,12H,9-11H2,1H3,(H,22,24).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 419.89 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 55546544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).